Continuum Quantum Monte Carlo Methods
- David Ceperley (University of illinois at Urbana-Champaign, USA)
- Jeongnim Kim (Oak Ridge National Laboratory, USA)
- Bryan Clark (Princeton University, USA)
- Carlo Pierleoni (Physics Department, University of L'Aquila, Italy)
- Luke Shulenburger (Sandia National Laboratories, USA)
We will focus on continuum methods: ground state methods such as variational, diffusion and reptation Monte Carlo and finite temperature methods: path integral Monte Carlo. The labs will teach from two modern C++ codes developed at the University of Illinois: QMCPACK and PIMC++ by the authors of those codes. The tutorial will have lectures in the morning and interactive laboratories in the afternoon.
We plan to have about 3 hours of lectures given every morning by D. Ceperley and others and afternoon labs organized by Jeongnim Kim and Bryan Clark. The plan is:
Day 1: Introduction to Monte Carlo, Variational Monte Carlo, and trial wavefunctions, optimization.
Lab Day 1: Programming for variational Monte Carlo
Day 2: Diffusion Monte Carlo, Ewald Sums, Pseudopotentials, Finite Size effects, forward walking.
Lab Day 2: QMCPAC application to diffusion Monte Carlo
Day 3 Path Integral Monte Carlo for Boltzmannons and Bosons
Lab Day 3: PIMC++, application to helium
Day 4: Reptation Monte Carlo, Path Integral Monte Carlo for Fermions, Coupled-Electron Ion MC
Lab Day 4: Special Topics: to be arranged.
1. Ceperley, D. M., Path Integrals in the Theory of Condensed Helium , Rev. Mod. Phys. 67, 279 (1995).
2. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal,Quantum Monte Carlo simulations of solids, Rev. Mod. Phys. 73, 33 (2001)